3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide

C21H23N3O3 — CID 18337457

IUPAC3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
SMILESNC(=O)c1cccc(Oc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C21H23N3O3/c22-20(25)16-2-1-3-18(12-16)27-17-6-4-15(5-7-17)21(26)23-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19H,8-11,13H2,(H2,22,25)(H,23,26)/t19-/m0/s1
InChIKeyGMFPEVSTBOCCEY-IBGZPJMESA-N
MW365.43 g/mol
LogP2.40
Rot. Bonds5

About 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide

3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide (PubChem CID 18337457) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound Name3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
PubChem CID18337457
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
SMILESNC(=O)c1cccc(Oc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C21H23N3O3/c22-20(25)16-2-1-3-18(12-16)27-17-6-4-15(5-7-17)21(26)23-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19H,8-11,13H2,(H2,22,25)(H,23,26)/t19-/m0/s1
InChIKeyGMFPEVSTBOCCEY-IBGZPJMESA-N
XLogP2.40
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(4-chlorophenoxy)benzamide
CID 22573492
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenoxy)benzamide
CID 18383961
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-yloxy)benzamide
CID 18383462
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-methoxy-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383923
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
4-[(6-acetyl-2-pyridinyl)oxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383723
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383743
3-[4-(2-azabicyclo[2.2.1]heptan-6-ylcarbamoyl)phenoxy]benzamide
CID 22573467
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-methoxy-1,3,4-thiadiazol-2-yl)oxy]benzamide
CID 18383785

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide?
The IUPAC name of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide (CID 18337457) is 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide is NC(=O)c1cccc(Oc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)c1.
What is the InChIKey of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide?
The InChIKey is GMFPEVSTBOCCEY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3/c22-20(25)16-2-1-3-18(12-16)27-17-6-4-15(5-7-17)21(26)23-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19H,8-11,13H2,(H2,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide?
3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide has a molecular weight of 365.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 18337457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).